Dear Layla, exist a update of EPW? Dr. Raul Escamilla Guerrero email: rauleg at unam.mx Universidad Nacional Autonoma de Mexico Phone: +52 55 5622 4635 Instituto de Investigaciones en Materiales FAX: +52 55 5616 1251 Circuito Exterior, Ciudad Universitaria Apartado Postal 70-360 Mexico, D.F., 04510, MEXICO ________________________________ De: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> en nombre de Layla Martin-Samos <lmartinsamos at gmail.com> Enviado: viernes, 09 de mayo de 2014 07:42 a.m. Para: PWSCF Forum Asunto: Re: [Pw_forum] vcut_get; q vector out of the grid ERROR
Hi, I have never tested wigner seitz cutoff with variable_cell indeed. Maybe you should try a vc_relax with BLYP. And then just, an scf with B3LYP and vcut_ws for having the electronic structure properly. cheers Layla 2014-05-09 14:31 GMT+02:00 Paolo Giannozzi <paolo.giannozzi at uniud.it<mailto:paolo.giannozzi at uniud.it>>: I am not sure that the exxdiv_treatment='vcut_ws' machinery is assumed to work during variable-cell optimization. P. On Thu, 2014-05-08 at 22:24 -0400, Ankit wrote: > Hello QE users and developers, > > I am trying to relax a polymer which is periodic in one-dim and I am > using vacuum in the other two directions. I am using input_dft='B3LYP'. > The code was complaining to check for exxdiv_treatment and I realised > that 'vcut_ws' is more appropriate for my system as it is anisotropic > cell. But with exxdiv_treatment='vcut_ws', I am getting another error > "Error in routine vcut_get; q vector out of the grid ". I am not able to > find the cause of this error on mailing list. > > I am wondering if someone can help me with this error. > > My input file looks like: > > &control > title='Germanium' > calculation='vc-relax' > restart_mode='from_scratch' > outdir='/scratch' > pseudo_dir='./' > prefix='GEPH_kgrid_116' > tprnfor=.true. > tstress=.true. > !etot_conv_thr=1.0d-9 > !forc_conv_thr=1.0d-4 > nstep = 100 > / > &system > ibrav=0 > celldm(1)=4.8377 > nat=6 > ntyp=2 > ecutwfc=100 > input_dft='B3LYP' > exxdiv_treatment='vcut_ws' > ecutvcut=0.7 > x_gamma_extrapolation=.false. > occupations='smearing' > degauss=0.01 > / > &electrons > conv_thr=1.0d-12 > !mixing_beta=0.5 > diagonalization='cg' > / > &ions > !ion_nstepe=20 > ion_dynamics='damp' > / > &cell > cell_dynamics='damp-pr' > cell_dofree='z' > press_conv_thr=0.1d0 > / > ATOMIC_SPECIES > CA 12.0107 C.blyp-mt.UPF > HA 1.00794 H.blyp-vbc.UPF > ATOMIC_POSITIONS crystal > CA 0.584592955 0.580716431 0.000001513 > HA 0.637696017 0.569848961 0.000000769 > HA 0.580882017 0.633258175 0.000001691 > CA 0.553589442 0.554559138 0.499998487 > HA 0.500486682 0.565428771 0.499999231 > HA 0.557298406 0.502017244 0.499998309 > K_POINTS automatic > 1 1 12 0 0 0 > > > Thanks, > Ankit Jain > PhD Candidate, > IIT Indore > India > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org> > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216<tel:%2B39-0432-558216>, fax +39-0432-558222<tel:%2B39-0432-558222> _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140509/f1699381/attachment.html